3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid

C12H10FNO4 — CID 82297715

IUPAC3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCn1oc(=O)c(C(=O)O)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H10FNO4/c1-14-9(10(11(15)16)12(17)18-14)6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHAOKTUHIWDBMNQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.41
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid

3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 82297715) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
PubChem CID82297715
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCn1oc(=O)c(C(=O)O)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H10FNO4/c1-14-9(10(11(15)16)12(17)18-14)6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHAOKTUHIWDBMNQ-UHFFFAOYSA-N
XLogP1.41
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[6-(4-fluorophenyl)hexyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylate
CID 53714771
3-(2-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291787
3-(3-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291788
3-(4-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291789
2-[(2-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297716
2-[(2-Fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
CID 82297717
2-[(4-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297718
2-[(4-Fluorophenyl)methyl]-4-methyl-5-oxo-1,2-oxazole-3-carboxylic acid
CID 82297719
3-[2-(2-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304031
3-[2-(3-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304032
3-[2-(4-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304033
2-(2-Fluorobenzyl)-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
CID 118759586

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid (CID 82297715) is 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is Cn1oc(=O)c(C(=O)O)c1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
The InChIKey is HAOKTUHIWDBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-14-9(10(11(15)16)12(17)18-14)6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid?
3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82297715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).